#### Filter Results:

- Full text PDF available (3)

#### Publication Year

2008

2017

#### Publication Type

#### Co-author

#### Publication Venue

#### Key Phrases

Learn More

- Yihan Shao, Zhengting Gan, +125 authors Jing Kong
- 2016

A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation… (More)

- Edward G Hohenstein, Samuel T Chill, C David Sherrill
- Journal of chemical theory and computation
- 2008

The highly parametrized, empirical exchange-correlation functionals, M05-2X and M06-2X, developed by Zhao and Truhlar have been shown to describe noncovalent interactions better than density functionals which are currently in common use. However, these methods have yet to be fully benchmarked for the types of interactions important in biomolecules. M05-2X… (More)

- Tait Takatani, Edward G Hohenstein, Massimo Malagoli, Michael S Marshall, C David Sherrill
- The Journal of chemical physics
- 2010

The S22 test set of interaction energies for small model complexes [Phys. Chem. Chem. Phys. 8, 1985 (2006)] has been very valuable for benchmarking new and existing methods for noncovalent interactions. However, the basis sets utilized to compute the CCSD(T) interaction energies for some of the dimers are insufficient to obtain converged results. Here we… (More)

- C. David Sherrill, Bobby G. Sumpter, +4 authors Ian R. Gould
- Journal of Computational Chemistry
- 2009

Several popular force fields, namely, CHARMM, AMBER, OPLS-AA, and MM3, have been tested for their ability to reproduce highly accurate quantum mechanical potential energy curves for noncovalent interactions in the benzene dimer, the benzene-CH(4) complex, and the benzene-H(2)S complex. All of the force fields are semi-quantitatively correct, but none of… (More)

- Edward G Hohenstein, Robert M Parrish, Todd J Martínez
- The Journal of chemical physics
- 2012

Many approximations have been developed to help deal with the O(N(4)) growth of the electron repulsion integral (ERI) tensor, where N is the number of one-electron basis functions used to represent the electronic wavefunction. Of these, the density fitting (DF) approximation is currently the most widely used despite the fact that it is often incapable of… (More)

- Joanna C Flick, Dmytro Kosenkov, Edward G Hohenstein, C David Sherrill, Lyudmila V Slipchenko
- Journal of chemical theory and computation
- 2012

Noncovalent interactions play an important role in the stabilization of biological molecules. The effective fragment potential (EFP) is a computationally inexpensive ab initio-based method for modeling intermolecular interactions in noncovalently bound systems. The accuracy of EFP is benchmarked against the S22 and S66 data sets for noncovalent interactions… (More)

- Kanchana S Thanthiriwatte, Edward G Hohenstein, Lori A Burns, C David Sherrill
- Journal of chemical theory and computation
- 2011

Noncovalent interactions such as hydrogen bonds, van der Waals forces, and π-π interactions play important roles influencing the structure, stability, and dynamic properties of biomolecules including DNA and RNA base pairs. In an effort to better understand the fundamental physics of hydrogen bonding (H-bonding), we investigate the distance dependence of… (More)

- Trent M Parker, Edward G Hohenstein, Robert M Parrish, Nicholas V Hud, C David Sherrill
- Journal of the American Chemical Society
- 2013

Symmetry-adapted perturbation theory (SAPT) is applied to pairs of hydrogen-bonded nucleobases to obtain the energetic components of base stacking (electrostatic, exchange-repulsion, induction/polarization, and London dispersion interactions) and how they vary as a function of the helical parameters Rise, Twist, and Slide. Computed average values of Rise… (More)

- Leonard Nyadong, Edward G Hohenstein, +4 authors Facundo M Fernández
- Analytical and bioanalytical chemistry
- 2009

Presented here is the optimization and development of a desorption electrospray ionization mass spectrometry (DESI-MS) method for detecting natural products on tissue surfaces. Bromophycolides are algal diterpene-benzoate macrolide natural products that have been shown to inhibit growth of the marine fungal pathogen Lindra thalassiae. As such, they have… (More)

- Edward G Hohenstein, Robert M Parrish, C David Sherrill, Justin M Turney, Henry F Schaefer
- The Journal of chemical physics
- 2011

Symmetry-adapted perturbation theory (SAPT) provides a means of probing the fundamental nature of intermolecular interactions. Low-orders of SAPT (here, SAPT0) are especially attractive since they provide qualitative (sometimes quantitative) results while remaining tractable for large systems. The application of density fitting and Laplace transformation… (More)